4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one

C18H15ClN4O5 — CID 133448216

IUPAC4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCOc1cccc(CNc2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)c1O
InChIInChI=1S/C18H15ClN4O5/c1-28-15-4-2-3-11(17(15)24)9-20-14-10-21-22(18(25)16(14)19)12-5-7-13(8-6-12)23(26)27/h2-8,10,20,24H,9H2,1H3
InChIKeyYRJNINDLGLKFCF-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.12
Rot. Bonds6

About 4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133448216) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is 4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133448216
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Name4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCOc1cccc(CNc2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)c1O
InChIInChI=1S/C18H15ClN4O5/c1-28-15-4-2-3-11(17(15)24)9-20-14-10-21-22(18(25)16(14)19)12-5-7-13(8-6-12)23(26)27/h2-8,10,20,24H,9H2,1H3
InChIKeyYRJNINDLGLKFCF-UHFFFAOYSA-N
XLogP3.12
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133308771
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283632
4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
CID 133284407
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133291698
4-chloro-5-[(2-methoxyphenyl)methylamino]-2-methylpyridazin-3-one
CID 33286975
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133448216) is 4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one is COc1cccc(CNc2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)c1O.
What is the InChIKey of 4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is YRJNINDLGLKFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c1-28-15-4-2-3-11(17(15)24)9-20-14-10-21-22(18(25)16(14)19)12-5-7-13(8-6-12)23(26)27/h2-8,10,20,24H,9H2,1H3.
What are the key properties of 4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 402.79 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133448216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).